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PUBCHEM-ZINC03632533

MMsINC code: MMs03028215

Type: Neutral
Formula: C14H18ClNOS
SMILES:   Clc1cc2c(scc2CN(C(C)C)CCO)cc1
InChI:   InChI=1/C14H18ClNOS/c1-10(2)16(5-6-17)8-11-9-18-14-4-3-12(15)7-13(11)14/h3-4,7,9-10,17H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.823 g/mol  logS: -3.94293  SlogP: 4.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177931  Sterimol/B1: 3.17209  Sterimol/B2: 3.78314  Sterimol/B3: 3.856
  Sterimol/B4: 7.28927  Sterimol/L: 11.4702 
 
 Surface and Volume Properties
  Accessible surface: 474.873  Positive charged surface: 262.303  Negative charged surface: 210.01  Volume: 266.25
  Hydrophobic surface: 394.131  Hydrophilic surface: 80.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03028216
PUBCHEM-ZINC03632533